3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid

C20H18N4O4 — CID 153386087

IUPAC3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)n(-c2ccccn2)n1
InChIInChI=1S/C20H18N4O4/c1-13-11-16(24(23-13)17-9-5-6-10-21-17)19(26)22-15(18(25)20(27)28)12-14-7-3-2-4-8-14/h2-11,15H,12H2,1H3,(H,22,26)(H,27,28)
InChIKeySXACQQHKYUOHLN-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.57
Rot. Bonds7

About 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid

3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 153386087) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
PubChem CID153386087
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)n(-c2ccccn2)n1
InChIInChI=1S/C20H18N4O4/c1-13-11-16(24(23-13)17-9-5-6-10-21-17)19(26)22-15(18(25)20(27)28)12-14-7-3-2-4-8-14/h2-11,15H,12H2,1H3,(H,22,26)(H,27,28)
InChIKeySXACQQHKYUOHLN-UHFFFAOYSA-N
XLogP1.57
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 142753586
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 134397726
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyridin-4-ylpyrazole-3-carboxamide
CID 134397032
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 142753808
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 134396791
N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide
CID 142753723

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid (CID 153386087) is 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)n(-c2ccccn2)n1.
What is the InChIKey of 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is SXACQQHKYUOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-11-16(24(23-13)17-9-5-6-10-21-17)19(26)22-15(18(25)20(27)28)12-14-7-3-2-4-8-14/h2-11,15H,12H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid?
3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 378.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 153386087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).